S039-3770 Screening compound: 7-[(5-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

S039-3770 Screening compound: 7-[(5-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
S039-3770 Screening compound: 7-[(5-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-3770
7-[(5-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S039-3770

Molecular Formula

C18H24BrN5OS (C18 H24 BrN5 OS)

Compound Name

7-[(5-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

IUPAC name

7-[(5-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

CN(CC1)CCN1C(N1)=NC(CCN(Cc(s2)ccc2Br)CC2)=C2C1=O

InChI

InChI=1S/C18H24BrN5OS/c1-22-8-10-24(11-9-22)18-20-15-5-7-23(6-4-14(15)17(25)21-18)12-13-2-3-16(19)26-13/h2-3H,4-12H2,1H3,(H,20,21,25)

InChI Key

NNXACDCKQUEDKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29000058

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.986

Distribution Coefficient, logD

0.767

Water Solubility, LogSw

-2.61

Polar Surface Area

46.294

Acid Dissociation Constant (pKa)

9.69

Base Dissociation Constant (pKb)

8.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.60

S039-3770 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

KRAS-Targeted Library (16000 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S039-3770 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-3770?
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What is the minimum amount of S039-3770 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-3770
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-3770
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S039-3770 available by request